摘要
综述了分子模拟的方法及其在材料科学中的应用,介绍了分子模拟的基本原理、牛顿运动方程及其有限差分算法、势函数的发展、平衡态系综及其温度和压力的控制,最后还指出了分子模拟的应用及其进一步的研究方向。
Method of molecular simulation and its application were reviewed.The principle of molecular simulation,Newtonian equation of motion were introduced as well as its finite difference technique,progress of potential function,realization of equilibrium ensembles and the temperature and pressure control.Directions of researches and applications of molecular simulation were put forward
出处
《当代化工》
CAS
2011年第5期494-497,共4页
Contemporary Chemical Industry
基金
国家自然科学基金(批准号:50730009)
关键词
分子模拟
有限差分法
原子间相互作用势
材料科学
Molecular simulation
Finite difference technique
Interatomic potential
Material science
